ChemSpider 2D Image | 5'-(4-Nitrobenzyl)-7',8',9',10'-tetrahydro-5'H-spiro[cyclohexane-1,6'-phenanthridine] | C25H28N2O2


  • Molecular FormulaC25H28N2O2
  • Average mass388.502 Da
  • Monoisotopic mass388.215088 Da
  • ChemSpider ID1371744

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5'-(4-Nitrobenzyl)-7',8',9',10'-tetrahydro-5'H-spiro[cyclohexane-1,6'-phenanthridine] [ACD/IUPAC Name]
5'-(4-Nitrobenzyl)-7',8',9',10'-tetrahydro-5'H-spiro[cyclohexane-1,6'-phenanthridine] [German] [ACD/IUPAC Name]
5'-(4-Nitrobenzyl)-7',8',9',10'-tétrahydro-5'H-spiro[cyclohexane-1,6'-phenanthridine] [French] [ACD/IUPAC Name]
Spiro[cyclohexane-1,6'(5'H)-phenanthridine], 7',8',9',10'-tetrahydro-5'-[(4-nitrophenyl)methyl]- [ACD/Index Name]
300733-59-9 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/33251010 [DBID]
BAS 00126855 [DBID]
ZINC02066113 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 587.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.7±3.0 kJ/mol
    Flash Point: 308.9±30.1 °C
    Index of Refraction: 1.647
    Molar Refractivity: 114.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 7.39
    ACD/LogD (pH 5.5): 6.62
    ACD/BCF (pH 5.5): 48136.88
    ACD/KOC (pH 5.5): 57015.30
    ACD/LogD (pH 7.4): 7.09
    ACD/BCF (pH 7.4): 142727.34
    ACD/KOC (pH 7.4): 169052.14
    Polar Surface Area: 49 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 56.7±5.0 dyne/cm
    Molar Volume: 316.4±5.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  5.31
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  660.24  (Adapted Stein & Brown method)
        Melting Pt (deg C):  287.45  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  2.19E-018  (Modified Grain method)
        Subcooled liquid VP: 1.79E-015 mm Hg (25 deg C, Mod-Grain method)
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  0.1036
           log Kow used: 5.31 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.0061945 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.99E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.083E-017 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.31  (KowWin est)
      Log Kaw used:  -15.544  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  20.854
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.1729
       Biowin2 (Non-Linear Model)     :   0.0015
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.8715  (months      )
       Biowin4 (Primary Survey Model) :   2.8443  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2856
       Biowin6 (MITI Non-Linear Model):   0.0026
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -2.8616
     Ready Biodegradability Prediction:   NO
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  2.39E-013 Pa (1.79E-015 mm Hg)
      Log Koa (Koawin est  ): 20.854
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.26E+007 
           Octanol/air (Koa) model:  1.75E+008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 269.6954 E-12 cm3/molecule-sec
          Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    28.555 Min
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
          Half-Life =     0.013 Days (at 7E11 mol/cm3)
          Half-Life =     18.599 Min
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.387E+007
          Log Koc:  7.142 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 3.389 (BCF = 2452)
           log Kow used: 5.31 (estimated)
     Volatilization from Water:
        Henry LC:  6.99E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.653E+014  hours   (6.888E+012 days)
        Half-Life from Model Lake : 1.803E+015  hours   (7.514E+013 days)
     Removal In Wastewater Treatment:
        Total removal:              85.36  percent
        Total biodegradation:        0.73  percent
        Total sludge adsorption:    84.63  percent
        Total to Air:                0.00  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       0.00365         0.234        1000       
       Water     6.45            1.44e+003    1000       
       Soil      55.6            2.88e+003    1000       
       Sediment  37.9            1.3e+004     0          
         Persistence Time: 2.73e+003 hr

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